PC-Compounds ::= { { id { id cid 6437356 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, element { p, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 5, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16 }, aid2 { 4, 5, 6, 16, 14, 29, 14, 30, 31, 9, 11, 13, 10, 12, 24, 10, 17, 18, 14, 19, 12, 20, 21, 22, 23, 15, 25, 26, 16, 27, 28 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 8, top 9, bottom 14, below 19, parity any, type tetrahedral }, planar { left 15, ltop 13, lbottom 27, right 16, rtop 28, rbottom 1, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { 43969, 10, -4 }, { -46392, 10, -4 }, { -50734, 10, -4 }, { 43718, 10, -4 }, { 54119, 10, -4 }, { 49272, 10, -4 }, { -5861, 10, -4 }, { -2804, 10, -3 }, { -19149, 10, -4 }, { -30073, 10, -4 }, { -3764, 10, -4 }, { -14736, 10, -4 }, { 4611, 10, -4 }, { -43427, 10, -4 }, { 18191, 10, -4 }, { 28297, 10, -4 }, { -20708, 10, -4 }, { -19866, 10, -4 }, { -30482, 10, -4 }, { -357, 10, -3 }, { 5762, 10, -4 }, { -14053, 10, -4 }, { -13259, 10, -4 }, { -35097, 10, -4 }, { 4222, 10, -4 }, { 2984, 10, -4 }, { 19854, 10, -4 }, { 26652, 10, -4 }, { -55127, 10, -4 }, { 37297, 10, -4 }, { 63694, 10, -4 } }, y { { 194, 10, -4 }, { 15877, 10, -4 }, { -3837, 10, -4 }, { -16056, 10, -4 }, { 3362, 10, -4 }, { 5312, 10, -4 }, { 3588, 10, -4 }, { -14755, 10, -4 }, { 8312, 10, -4 }, { -914, 10, -4 }, { -10259, 10, -4 }, { -19426, 10, -4 }, { 12348, 10, -4 }, { 32, 10, -2 }, { 8084, 10, -4 }, { 4972, 10, -4 }, { 18458, 10, -4 }, { 8973, 10, -4 }, { -472, 10, -4 }, { -10885, 10, -4 }, { -14232, 10, -4 }, { -20079, 10, -4 }, { -29551, 10, -4 }, { -20766, 10, -4 }, { 12833, 10, -4 }, { 22557, 10, -4 }, { 7687, 10, -4 }, { 5416, 10, -4 }, { 18765, 10, -4 }, { -20626, 10, -4 }, { 1629, 10, -4 } }, z { { -308, 10, -4 }, { -2886, 10, -4 }, { 7702, 10, -4 }, { 101, 10, -4 }, { 11979, 10, -4 }, { -13446, 10, -4 }, { -3059, 10, -4 }, { -203, 10, -4 }, { 1052, 10, -4 }, { -445, 10, -3 }, { 1361, 10, -4 }, { -4102, 10, -4 }, { 2159, 10, -4 }, { 889, 10, -4 }, { -2512, 10, -4 }, { 5723, 10, -4 }, { -283, 10, -3 }, { 12004, 10, -4 }, { -15411, 10, -4 }, { 12329, 10, -4 }, { -232, 10, -3 }, { -15035, 10, -4 }, { -187, 10, -4 }, { -4456, 10, -4 }, { 13123, 10, -4 }, { -1523, 10, -4 }, { -13251, 10, -4 }, { 16451, 10, -4 }, { 518, 10, -4 }, { 5944, 10, -4 }, { 1074, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "006239EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -72621, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55922, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 12175626213436657630", "11287383 113 16009036111375995160", "11401426 45 17988920080719617949", "12119455 92 16917348134411508613", "12236239 1 17821447958940711700", "124424 183 17489587887319362409", "13533116 47 17417816093712439214", "13675066 3 18409728490906422409", "13690532 89 18409730651148456040", "14123238 8 12757149082392357688", "1420 363 10737286826975659441", "14251731 8 18412826888877382516", "15042514 8 18267026253373584227", "15099037 51 18411135835883557581", "15196674 1 18411698785884737366", "15242433 33 18408325493027060406", "15375358 24 17989488532789766358", "17804303 29 18341613767045907681", "17834072 33 18114186375531348860", "17834072 8 18343584035958578469", "1813 80 17167865240434911542", "19489759 90 13542467548849203915", "200 152 14692573221304425177", "20279233 1 17418382418992865852", "20645477 56 18411692214389498232", "20645477 70 18335141943401137398", "21618674 57 17560803225269546659", "2215653 11 17989210317656310404", "22485316 2 18343298193516962246", "23402539 116 18060131042625894981", "23559900 14 18202280351367015216", "23590187 130 18408325488436778437", "300161 21 18410849984672782300", "3004659 81 18334016052337242126", "366044 4 18413387635786971935", "5104073 3 18268710682830870840", "5281201 14 12685080450805463522", "542803 24 17748828514054801948", "58051976 100 18336267945727396686", "6430166 295 18410571782149882373" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29381, 10, -2 }, { 1181, 10, -2 }, { 155, 10, -2 }, { 84, 10, -2 }, { 568, 10, -2 }, { 55, 10, -2 }, { 3, 10, -2 }, { -85, 10, -2 }, { -79, 10, -2 }, { -67, 10, -2 }, { 9, 10, -2 }, { 68, 10, -2 }, { -6, 10, -2 }, { 7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 568443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1781, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 81, 48, 115, 36, 75, 72, 98, 117, 25, 104, 31, 82, 112, 38, 91, 110, 116, 67, 114, 92, 106, 77, 17, 109, 7, 51, 27, 63, 118, 99, 32, 46, 2, 93, 20, 19, 30, 55, 15, 56, 62, 87, 94, 96, 33, 73, 108, 68, 83, 103, 11, 39, 44, 97, 76, 85, 74, 53, 14, 21, 54, 45, 100, 111, 102, 41, 40, 47, 107, 65, 8, 90, 86, 79, 60, 58, 71, 69, 16, 84, 64, 95, 70, 49, 101, 113, 13, 9, 105, 35, 12, 88, 57, 80, 42, 50, 37, 43, 34, 61, 24, 52, 78, 59, 18, 89, 66, 26, 28, 23, 22, 29, 4, 6, 10, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 1.39", "10 0.33", "11 0.27", "12 0.27", "13 0.41", "14 0.66", "15 -0.29", "16 -0.3", "2 -0.65", "24 0.36", "27 0.15", "28 0.15", "29 0.5", "3 -0.57", "30 0.5", "31 0.5", "4 -0.77", "5 -0.77", "6 -0.7", "7 -0.81", "8 -0.9", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 8 donor", "3 2 3 14 anion", "4 1 4 5 6 anion", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }